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Updated: Jun 17, 2025

Determining the Mechanical Strength of Ultra-Fine-Grained Metals
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Determining the Mechanical Strength of Ultra-Fine-Grained Metals

Published on: November 22, 2021

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对无机固体的格子参数的扩展基准集

Elodie Fernandes Lima1, Thomas Bredow1

  • 1Mulliken Center for Theoretical Chemistry, Clausius-Institute of Physical and Theoretical Chemistry, University of Bonn, Bonn, Germany.

Journal of computational chemistry
|August 12, 2024
PubMed
概括

本研究介绍了Sol337LC,这是对337种无机化合物的综合基准,用于评估固态量子化学方法. 它确定D3分散的SCAN和PW1PW函数为最准确的预测晶格参数.

关键词:
基准测试试验的基准测试试验是指基准测试的方法.密度函数理论密度函数理论无机固体是一种无机固体.低温网格参数 低温网格参数零点能量校正零点能量校正

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相关概念视频

Trends in Lattice Energy: Ion Size and Charge02:54

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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